6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one

C18H21FN4O2 — CID 119593433

IUPAC6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
SMILESCC(N)C1CCCN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C18H21FN4O2/c1-12(20)13-3-2-10-22(11-13)18(25)16-8-9-17(24)23(21-16)15-6-4-14(19)5-7-15/h4-9,12-13H,2-3,10-11,20H2,1H3
InChIKeyPNGHPEIVMPQKDC-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.57
Rot. Bonds3

About 6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one

6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one (PubChem CID 119593433) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
PubChem CID119593433
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
SMILESCC(N)C1CCCN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C18H21FN4O2/c1-12(20)13-3-2-10-22(11-13)18(25)16-8-9-17(24)23(21-16)15-6-4-14(19)5-7-15/h4-9,12-13H,2-3,10-11,20H2,1H3
InChIKeyPNGHPEIVMPQKDC-UHFFFAOYSA-N
XLogP1.57
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-6-[(3S)-3-(methylamino)piperidine-1-carbonyl]pyridazin-3-one
CID 124574819
[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone
CID 119595022
6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 124589320
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 125135480
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 95357618
1-(4-fluorophenyl)-N-[1-(2-methylpropanoyl)piperidin-4-yl]-6-oxopyridazine-3-carboxamide
CID 55634816
[3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119594677
[3-(1-aminoethyl)piperidin-1-yl]-(thiadiazol-4-yl)methanone
CID 65216121
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone
CID 124592102
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 77015524
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124690862
(3R)-1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695620

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one?
The IUPAC name of 6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one (CID 119593433) is 6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one.
What is the SMILES notation for 6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one?
The canonical SMILES for 6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one is CC(N)C1CCCN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of 6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one?
The InChIKey is PNGHPEIVMPQKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-12(20)13-3-2-10-22(11-13)18(25)16-8-9-17(24)23(21-16)15-6-4-14(19)5-7-15/h4-9,12-13H,2-3,10-11,20H2,1H3.
What are the key properties of 6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one?
6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 344.39 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 119593433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).